(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C26H42O10 — CID 159580188

About (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 159580188) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

• Compound Name: (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
• PubChem CID: 159580188
• Molecular Formula: C26H42O10
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.28
• IUPAC Name: (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
• SMILES: C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CC[C@]1(C)OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
• InChI: InChI=1S/C13H22O5.C13H20O5/c2*1-6-7-13(4)10(15-5)8-9(11(14)18-13)17-12(2,3)16-8/h6,8-11,14H,1,7H2,2-5H3;6,8-10H,1,7H2,2-5H3/t8-,9+,10+,11?,13-;8-,9+,10+,13-/m00/s1
• InChIKey: MIXMSLMAVLWOSP-ROEGUPHVSA-N
• XLogP: 2.62
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The IUPAC name of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 159580188) is (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

What is the SMILES notation for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The canonical SMILES for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CC[C@]1(C)OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.

What is the InChIKey of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The InChIKey is MIXMSLMAVLWOSP-ROEGUPHVSA-N. The full InChI is InChI=1S/C13H22O5.C13H20O5/c2*1-6-7-13(4)10(15-5)8-9(11(14)18-13)17-12(2,3)16-8/h6,8-11,14H,1,7H2,2-5H3;6,8-10H,1,7H2,2-5H3/t8-,9+,10+,11?,13-;8-,9+,10+,13-/m00/s1.

What are the key properties of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 514.61 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 159580188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).